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Cambridge, UK - 27-30 August 2014

How to do Quantum Chemistry using Python and Scipy.

Alexander Baker


The Hartree–Fock method is typically used to solve the time-independent Schrödinger equation for a multi-electron atom or molecule as described in the Born–Oppenheimer approximation. Since there are no known solutions for many-electron systems (hydrogenic atoms and the diatomic hydrogen cation being notable one-electron exceptions), the problem is solved numerically. Due to the nonlinearities introduced by the Hartree–Fock approximation, the equations are solved using a nonlinear method such as iteration, which gives rise to the name "self-consistent field method."

In this talk we will explore in detail the theory, implementation and results based on a pure scipy/numpy implementation. Results from HeH will be reviewed against leading published results for numerical accuracy.

The talk will center around using current tools to look at the productivity benefits of picloud and hosted workbooks to reduce the iteration cycle in exploring these models.